Contribution to structural elucidation: Behaviours of substructures partially defined from 2D NMR

Structural elucidation (automatic determination of the structure of a molecule from its spectra) is frequently hampered by combinatorial explosion when trying to assemble the identified substructures. We devised a new method which can avoid this pitfall by a systematic examination of allowed 13C chemical shifts ranges for all substructures chemically possible and combined with a progressive pruning thanks to neighbouring relationships appearing from 2D NMR. This method is explained by a detailed example.